Cafestol Palmitate

CAT: 1596-AR-C05707-03Size: 50 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-C05707-03Size:50 Units

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CAS Number

81760-46-5

Synonyms

((3bS,5aS,7R,8R,10aR,10bS) -7-hydroxy-10b-methyl-3b,4,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-5a,8-methanocyclohepta[5,6]naphtho[2,1-b]furan-7-yl) methyl palmitate

Molecular Formula

C36H58O4

Molecular Weight

554.86

API Name

Cafestol

Chemical Information

Cafestol palmitate

cafestol palmitate has been reported in Coffea canephora and Coffea arabica with data available.

CAS Number	81760-46-5
PubChem CID	77014447
IUPAC Name	[(1S,4S,12S,13R,16R,17R)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl]methyl hexadecanoate
Molecular Formula	C36H58O4
Molecular Weight	554.8
XLogP	11.2
Topological Polar Surface Area	59.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	17
Heavy Atom Count	40
Formal Charge	0
Complexity	813

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@]1(C[C@@]23CC[C@@H]4C5=C(CC[C@]4([C@@H]2CC[C@@H]1C3)C)OC=C5)O

InChI

InChI=1S/C36H58O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33(37)40-27-36(38)26-35-23-19-30-29-21-24-39-31(29)20-22-34(30,2)32(35)18-17-28(36)25-35/h21,24,28,30,32,38H,3-20,22-23,25-27H2,1-2H3/t28-,30-,32+,34-,35+,36+/m1/s1

InChIKey

DGPMHJKMSANHDM-SMDVAALKSA-N

Chemical Structure

2D Structure

CAS: 81760-46-5

CID: 77014447

Formula: C36H58O4

MW: 554.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	554.8
XLogP3	11.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	17
Exact Mass	554.43351033
Monoisotopic Mass	554.43351033
Topological Polar Surface Area	59.7 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	813
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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